Molecular Modeling Study of Para-Amino Benzoic Acids Recognition by B-Cyclodextrin

Madi Fatiha, D. E. Khatmi and L. largate

Department of Chemistry, Guelma’s University, BP: 401, 24000, Guelma Algeria.

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ABSTRACT:

AM1 and PM3 methods were applied to investigate equilibrium geometries of inclusion complexes formed between b-CD and neutral, anionic and cationic species of PABA (Para-amino benzoic acid). B-CD can bind this three species (two possible orientations A or B) with negative binding energy, were the preference between A and B orientation of each PABA species is due to H-bond interaction. Finally, the HOMO and LUMO energies of each complexes were calculated and compared.

KEYWORDS:

PABA; Cyclodextrin; inclusion complex; PM3; AM1; B3LYP/6-31G